A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies

In this work, the 5-acetyl-2,4-dimethylthiazole (C7H9NSO) molecule was studied by using the experimental UV-vis (in three different solvents) and FT-IR spectral results, and theoretically using DFT calculation method. The calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, H-1 and C-13 NMR chemical shift values, natural bond orbitals, and nonlinear optical properties of the 5-acetyl-2,4-dimethylthiazole (C7H9NSO) molecule at the B3LYP/and HSEH1PBE/6-LanL2DZ levels of the theory. The spectral results obtained from the quantum chemical calculations of the title compound are in a good agreement with the experimental results. Additionally, molecular docking studies were carried out to show vascular endothelial growth factor and beta-ketoacyl-acyl carrier protein synthase III inhibitory effect of 5-acetyl-2,4-dimethylthiazole. Molecular docking studies indicated that 5-acetyl-2,4-dimethylthiazole has potency to be used as an antiproliferative and antibacterial agent

Study on spectroscopic and quantum chemical calculations of levosimendan

WOS: 000334981000002In the present study, FT-IR, micro-Raman and UV-Vis. spectra of levosimendan molecule, (C14H12N6O), have been experimentally recorded and the molecular geometry, vibrational frequencies, electronic absorption spectrum, HOMO-LUMO analysis, natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP), thermodynamic properties and atomic charges of title molecule have been calculated by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p), basis set-in the ground state. The calculated vibrational results are found to be good agreement with experimental data.Turkish Scientific and Technological Research Council (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [111T683]This work was supported by Turkish Scientific and Technological Research Council (TUBITAK) (Project No: 111T683)

Molecular structure, spectroscopic properties (FT-IR, Micro-Raman, and UV-vis), and DFT calculations of minaprine

WOS: 000339948600013Molecular geometry, experimental vibrational wavenumbers, electronic properties, and quantum chemical calculations of minaprine (C17H22N4O center dot 2HCl), (with synonym, dihydrochloride salt of N-(4-methyl-6-phenyl-3-pyridazinyl)-4-morpholineethamine) which is widely used as a psychotropic drug at medicinal treatment, in the ground state by using density functional theory (DFT/B3LYP) method with 6-31++G(d,p) basis set have been presented for the first time. The comparison of the observed fundamental vibrational frequencies were in a very good agreement with the experimental data. Furthermore, UV-vis TD-DFT calculations, the highest occupied molecular orbitals (HOMO-1, HOMO), lowest unoccupied molecular orbitals (LUMO, LUMO + 1), molecular electrostatic potential (MEP) surface, atomic charges and thermodynamic properties of minaprine molecule have been theoretically calculated and simulated at the mentioned level.Turkish Scientific and Technological Research Council (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [111T6839]; Unit of Scientific Research Projects of Suleyman Demirel UniversitySuleyman Demirel University [3083-D-12]This work was supported by Turkish Scientific and Technological Research Council (TUBITAK) (project no. 111T6839) and Unit of Scientific Research Projects of Suleyman Demirel University (project no. 3083-D-12)

Effect of nonlinear excitations on the hydrogen nuclear spin-lattice relaxation time in the 1D-antiferromagnet dimethylammonium manganese chloride ([CH3]2NH2MnCl3)

The nuclear spin-lattice relaxation time of the hydrogen nuclei in the paramagnetic phase of the 1d-antiferromagnetic compound dimethylammonium manganese chloride (DMMC) is reported as a function of the field and temperature. The experimental results indicate, qualitatively as well as quantitatively, a dominant contribution of solitonic excitations. The influence of the orthorhombic anisotropy is discussed

Comparative study of DFT/B3LYP, B3PW91, and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone

The optimized molecular structures, conformational analyses, vibrational (IR) frequencies and their assignments, maximum electronic absorption wavelengths (gas phase and in ethanol solvent), H-1 and C-13 NMR chemical shift values (gas phase and in CDCl3 solvent), HOMO-LUMO analysis, molecular electrostatic potential surfaces, and nonlinear optical properties of flufenpyr (C14H9ClF4N2O4) and amipizone (C14H16ClN3O) compounds that have many biological activities have been calculated using the DFT/B3LYP, B3PW91, and HSEH1PBE methods with the 6-311G(d, p) basis set in the ground state. A comparison among the results calculated at the mentioned levels indicates that the HSEH1PBE calculations give usually greater values compared with the others in terms of vibrational frequencies, the maximum electronic absorption wavelengths, and HOMO-LUMO energy gaps of the title compounds

Prognostic factors and scoring systems in chronic myelomonocytic leukemia: a retrospective analysis of 37 patients

The contents of this paper has been incorporated into math.CO/0308288

Structural and dynamic studies of water in mesoporous silicas using neutron scattering and nuclear magnetic resonance

Experimental techniques for studying the behaviour of water in confined geometry using neutron scattering and NMR methods are reviewed. A brief survey is given of earlier work on sol-gel silicas and these findings are updated by reference to current work on MCM- and SBA-type silicas. Particular attention is focused on the phase transitions and the relation between supercooled water and ice phases in the confined geometry of the mesopores. The characteristics are found to behave in a systematic manner although the nucleation phenomenon for partially filled pores reveals some unexpected complexity for the SBA silicas